GENERAL INFO

Title: 000249407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F2NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.003297378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8841 2.0828 -3.6354 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0291 -87.9760 -82.9008 8.2930 -7.2621 3.9637

JOB |

Energies

Energy Value Units
SCF Done: -788.003278214 Eh
Zero-point correction 0.127513 Eh
Thermal correction to Energy 0.139548 Eh
Thermal correction to Enthalpy 0.140492 Eh
Thermal correction to Gibbs Free Energy 0.088088 Eh
Sum of electronic and zero-point Energies -787.875765 Eh
Sum of electronic and thermal Energies -787.863730 Eh
Sum of electronic and thermal Enthalpies -787.862786 Eh
Sum of electronic and thermal Free Energies -787.915191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 4.1551 0.8620 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1025 -82.9832 -85.8370 9.5380 5.8172 -4.4852

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